Information card for entry 2224494

Structure parameters

• Chemical name: 1-Ethyl-4-hydroxy-9-azatricyclo[7.4.1.0^2,7^]tetradeca-2,4,6-trien-8-one
• Formula: C15 H19 N O2
• Calculated formula: C15 H19 N O2
• SMILES: N12C(=O)c3ccc(O)cc3[C@](C1)(CCCC2)CC
• Title of publication: 1-Ethyl-4-hydroxy-9-azatricyclo[7.4.1.0^2,7^]tetradeca-2,4,6-trien-8-one
• Authors of publication: Zheng, Wei; Xie, Qiong; Li, Fang; Qiu, Zhui-Bai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3008
• a: 8.298 ± 0.001 Å
• b: 9.9817 ± 0.0012 Å
• c: 14.7324 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1220.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes